1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydrazinyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 131797
• Molecular Formular: C9H14N4O5
• Molecular Mass: 258.23126
• Monoisotopic Mass: 258.09641957
• SMILES: c1cn(c(=O)nc1NN)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(nc1=O)NN
• InChI: InChI=1S/C9H14N4O5/c10-12-5-1-2-13(9(17)11-5)8-7(16)6(15)4(3-14)18-8/h1-2,4,6-8,14-16H,3,10H2,(H,11,12,17)
• InChIKey: RSSRMDMJEZIUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydrazinyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydrazinylpyrimidin-2-one
• Synonyms: N4-Aminocytidine

Database IDs

• CAS Number: 57294-74-3
• MDL Number: MFCD00083212
• PubChem SID: 162226074; 24890426
• PubChem CID: 4313456

CALCULATED PROPERTIES

• Acid pKa: 12.553241
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.0418148
• LogD (pH = 7.4): -3.0293243
• Log P: -3.0291595
• Molar Refractivity: 69.5217 cm^3
• Polarizability: 22.920677 Å^3
• Polar Surface Area: 140.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YU8055000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 46-20/21/22
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - A0429

Biochem/physiol Actions
Potent mutagen of E. coli and Salmonella typhimurium.